1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea

C20H26N2O3S — CID 133216626

IUPAC1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC(CC)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N2O3S/c1-5-17(14-10-11-18(23-3)19(12-14)24-4)22-20(26)21-15-8-7-9-16(13-15)25-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,26)
InChIKeyJFNJQBHAXMEYNY-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.54
Rot. Bonds8

About 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea

1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea (PubChem CID 133216626) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
PubChem CID133216626
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
SMILESCCOc1cccc(NC(=S)NC(CC)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C20H26N2O3S/c1-5-17(14-10-11-18(23-3)19(12-14)24-4)22-20(26)21-15-8-7-9-16(13-15)25-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,26)
InChIKeyJFNJQBHAXMEYNY-UHFFFAOYSA-N
XLogP4.54
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxyphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652655
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100733626
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3-ethoxyphenyl)thiourea
CID 100743405
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea (CID 133216626) is 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea is CCOc1cccc(NC(=S)NC(CC)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea?
The InChIKey is JFNJQBHAXMEYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-5-17(14-10-11-18(23-3)19(12-14)24-4)22-20(26)21-15-8-7-9-16(13-15)25-6-2/h7-13,17H,5-6H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea?
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea has a molecular weight of 374.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea is sourced from PubChem (CID 133216626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).